[1-[5-[5,6-dimethyl-2-oxo-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid

C24H34F3N2O8P — CID 123587373

IUPAC[1-[5-[5,6-dimethyl-2-oxo-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
SMILESCCC(C)(CC1OC(c2cc3c(C)c(C)c(C(F)(F)F)nc3[nH]c2=O)C(O)C1O)OP(=O)(O)C(C)(O)CC
InChIInChI=1S/C24H34F3N2O8P/c1-7-22(5,37-38(34,35)23(6,33)8-2)10-15-16(30)17(31)18(36-15)14-9-13-11(3)12(4)19(24(25,26)27)28-20(13)29-21(14)32/h9,15-18,30-31,33H,7-8,10H2,1-6H3,(H,34,35)(H,28,29,32)
InChIKeyBAKVQDMYJBSSNY-UHFFFAOYSA-N
MW566.51 g/mol
LogP3.60
Rot. Bonds8

About [1-[5-[5,6-dimethyl-2-oxo-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid

[1-[5-[5,6-dimethyl-2-oxo-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid (PubChem CID 123587373) has the molecular formula C24H34F3N2O8P and a molecular weight of 566.51 g/mol. Its IUPAC name is [1-[5-[5,6-dimethyl-2-oxo-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid.

Molecular Properties

Compound Name[1-[5-[5,6-dimethyl-2-oxo-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
PubChem CID123587373
Molecular FormulaC24H34F3N2O8P
Molecular Weight566.51 g/mol
Exact Mass566.20
IUPAC Name[1-[5-[5,6-dimethyl-2-oxo-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
SMILESCCC(C)(CC1OC(c2cc3c(C)c(C)c(C(F)(F)F)nc3[nH]c2=O)C(O)C1O)OP(=O)(O)C(C)(O)CC
InChIInChI=1S/C24H34F3N2O8P/c1-7-22(5,37-38(34,35)23(6,33)8-2)10-15-16(30)17(31)18(36-15)14-9-13-11(3)12(4)19(24(25,26)27)28-20(13)29-21(14)32/h9,15-18,30-31,33H,7-8,10H2,1-6H3,(H,34,35)(H,28,29,32)
InChIKeyBAKVQDMYJBSSNY-UHFFFAOYSA-N
XLogP3.60
TPSA162.20 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.51
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[5-[5,6-dimethyl-2-oxo-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?
The IUPAC name of [1-[5-[5,6-dimethyl-2-oxo-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid (CID 123587373) is [1-[5-[5,6-dimethyl-2-oxo-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid.
What is the SMILES notation for [1-[5-[5,6-dimethyl-2-oxo-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?
The canonical SMILES for [1-[5-[5,6-dimethyl-2-oxo-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid is CCC(C)(CC1OC(c2cc3c(C)c(C)c(C(F)(F)F)nc3[nH]c2=O)C(O)C1O)OP(=O)(O)C(C)(O)CC.
What is the InChIKey of [1-[5-[5,6-dimethyl-2-oxo-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?
The InChIKey is BAKVQDMYJBSSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F3N2O8P/c1-7-22(5,37-38(34,35)23(6,33)8-2)10-15-16(30)17(31)18(36-15)14-9-13-11(3)12(4)19(24(25,26)27)28-20(13)29-21(14)32/h9,15-18,30-31,33H,7-8,10H2,1-6H3,(H,34,35)(H,28,29,32).
What are the key properties of [1-[5-[5,6-dimethyl-2-oxo-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid?
[1-[5-[5,6-dimethyl-2-oxo-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid has a molecular weight of 566.51 g/mol, XLogP of 3.60, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[5,6-dimethyl-2-oxo-7-(trifluoromethyl)-1H-1,8-naphthyridin-3-yl]-3,4-dihydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid is sourced from PubChem (CID 123587373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).